(1R,2S,5R,8S,9R)-1-methoxy-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-9-ol

Details

• Internal ID: dd871b7a-de0b-4ffd-96cc-6b06dcea46ca
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: (1R,2S,5R,8S,9R)-1-methoxy-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecan-9-ol
• SMILES (Canonical): CC1(CC2C1CCC3(CC2(CCC3O)OC)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H]3[C@H](CC3(C)C)[C@](C1)(CC[C@H]2O)OC
• InChI: InChI=1S/C16H28O2/c1-14(2)9-12-11(14)5-7-15(3)10-16(12,18-4)8-6-13(15)17/h11-13,17H,5-10H2,1-4H3/t11-,12+,13-,15+,16-/m1/s1
• InChI Key: CQSKXWJDXJLEJR-HDNYOTOHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₂
• Molecular Weight: 252.39 g/mol
• Exact Mass: 252.208930132 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.7770	77.70%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6036	60.36%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.9330	93.30%
OATP1B3 inhibitior	+	0.9516	95.16%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8730	87.30%
P-glycoprotein inhibitior	-	0.9086	90.86%
P-glycoprotein substrate	-	0.8846	88.46%
CYP3A4 substrate	+	0.6261	62.61%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.6924	69.24%
CYP3A4 inhibition	-	0.7924	79.24%
CYP2C9 inhibition	-	0.6466	64.66%
CYP2C19 inhibition	-	0.6911	69.11%
CYP2D6 inhibition	-	0.9497	94.97%
CYP1A2 inhibition	-	0.5411	54.11%
CYP2C8 inhibition	-	0.7536	75.36%
CYP inhibitory promiscuity	-	0.9699	96.99%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6451	64.51%
Eye corrosion	-	0.9542	95.42%
Eye irritation	-	0.5523	55.23%
Skin irritation	+	0.5678	56.78%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5637	56.37%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	+	0.4874	48.74%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.4496	44.96%
Acute Oral Toxicity (c)	III	0.7309	73.09%
Estrogen receptor binding	-	0.6214	62.14%
Androgen receptor binding	+	0.5847	58.47%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5717	57.17%
Aromatase binding	+	0.5266	52.66%
PPAR gamma	-	0.7518	75.18%
Honey bee toxicity	-	0.7450	74.50%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8241	82.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.84%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.47%	97.25%
CHEMBL1871	P10275	Androgen Receptor	94.15%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.58%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.39%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.88%	92.94%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.41%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.37%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.52%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.89%	97.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.72%	96.38%
CHEMBL259	P32245	Melanocortin receptor 4	81.37%	95.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.04%	91.11%

Plants that contains it

• Sinacalia tangutica

Cross-Links

• PubChem: 102522438
• LOTUS: LTS0047564
• wikiData: Q104968218